LIST OF KEYWORDS USED IN MOPAC 6.0

   
          &        - TURN NEXT LINE INTO KEYWORDS
          +        - ADD ANOTHER LINE OF KEYWORDS
          0SCF     - READ IN DATA, THEN STOP
          1ELECTRON- PRINT FINAL ONE-ELECTRON MATRIX 
          1SCF     - DO ONE SCF AND THEN STOP 
          AIDER    - READ IN AB INITIO DERIVATIVES
          AIGIN    - GEOMETRY MUST BE IN GAUSSIAN FORMAT
          AIGOUT   - IN ARC FILE, INCLUDE AB-INITIO GEOMETRY
          ANALYT   - USE ANALYTICAL DERIVATIVES OF ENERGY W.R.T. GEOMETRY
          AM1      - USE THE AM1 HAMILTONIAN 
          BAR=n.n  - REDUCE BAR LENGTH BY A MAXIMUM OF n.n
          BIRADICAL- SYSTEM HAS TWO UNPAIRED ELECTRONS 
          BONDS    - PRINT FINAL BOND-ORDER MATRIX 
          C.I.     - A MULTI-ELECTRON CONFIGURATION INTERACTION SPECIFIED 
          CHARGE=n - CHARGE ON SYSTEM = n (e.g. NH4 => CHARGE=1)
          COMPFG   - PRINT HEAT OF FORMATION CALCULATED IN COMPFG
          CONNOLLY - USE CONNOLLY SURFACE
          DEBUG    - DEBUG OPTION TURNED ON
          DENOUT   - DENSITY MATRIX OUTPUT (CHANNEL 10)
          DENSITY  - PRINT FINAL DENSITY MATRIX 
          DEP      - GENERATE FORTRAN CODE FOR PARAMETERS FOR NEW ELEMENTS
          DEPVAR=n - TRANSLATION VECTOR IS A MULTIPLE OF BOND-LENGTH
          DERIV    - PRINT PART OF WORKING IN DERIV
          DFORCE   - FORCE CALCULATION SPECIFIED, ALSO PRINT FORCE MATRIX.
          DFP      - USE DAVIDON-FLETCHER-POWELL METHOD TO OPTIMIZE GEOMETRIES
          DIPOLE   - FIT THE ESP TO THE CALCULATED DIPOLE
          DIPX     - X COMPONENT OF DIPOLE TO BE FITTED
          DIPY     - Y COMPONENT OF DIPOLE TO BE FITTED
          DIPZ     - Z COMPONENT OF DIPOLE TO BE FITTED
          DMAX     - MAXIMUM STEPSIZE IN EIGENVECTOR FOLLOWING
          DOUBLET  - DOUBLET STATE REQUIRED
          DRC      - DYNAMIC REACTION COORDINATE CALCULATION
          DUMP=n   - WRITE RESTART FILES EVERY n SECONDS
          ECHO     - DATA ARE ECHOED BACK BEFORE CALCULATION STARTS
          EF       - USE EF ROUTINE FOR MINIMUM SEARCH
          EIGINV   -
          EIGS     - PRINT ALL EIGENVALUES IN ITER 
          ENPART   - PARTITION ENERGY INTO COMPONENTS
          ESP      - ELECTROSTATIC POTENTIAL CALCULATION
          ESPRST   - RESTART OF ELECTROSTATIC POTENTIAL
          ESR      - CALCULATE RHF UNPAIRED SPIN DENSITY 
          EXCITED  - OPTIMIZE FIRST EXCITED SINGLET STATE 
          EXTERNAL - READ PARAMETERS OFF DISK
          FILL=n   - IN RHF OPEN AND CLOSED SHELL, FORCE M.O. n 
                     TO BE FILLED
          FLEPO    - PRINT DETAILS OF GEOMETRY OPTIMIZATION
          FMAT     - PRINT DETAILS OF WORKING IN FMAT
          FOCK     - PRINT LAST FOCK MATRIX 
          FORCE    - FORCE CALCULATION SPECIFIED
          GEO-OK   - OVERRIDE INTERATOMIC DISTANCE CHECK
          GNORM=n.n- EXIT WHEN GRADIENT NORM DROPS BELOW n.n
          GRADIENTS- PRINT ALL GRADIENTS 
          GRAPH    - GENERATE FILE FOR GRAPHICS
          HCORE    - PRINT DETAILS OF WORKING IN HCORE
          HESS=N   - OPTIONS FOR CALCULATING HESSIAN MATRICES IN EF
          H-PRIO   - HEAT OF FORMATION TAKES PRIORITY IN DRC
          HYPERFINE- HYPERFINE COUPLING CONSTANTS TO BE CALCULATED
          IRC      - INTRINSIC REACTION COORDINATE CALCULATION
          ISOTOPE  - FORCE MATRIX WRITTEN TO DISK (CHANNEL 9 )
          ITER     - PRINT DETAILS OF WORKING IN ITER
          ITRY=N   - SET LIMIT OF NUMBER OF SCF ITERATIONS TO N.
          IUPD     - MODE OF HESSIAN UPDATE IN EIGENVECTOR FOLLOWING
          K=(N,N)  - BRILLOUIN ZONE STRUCTURE TO BE CALCULATED
          KINETIC  - EXCESS KINETIC ENERGY ADDED TO DRC CALCULATION
          LINMIN   - PRINT DETAILS OF LINE MINIMIZATION
          LARGE    - PRINT EXPANDED OUTPUT 
          LET      - OVERRIDE CERTAIN SAFETY CHECKS
          LOCALIZE - PRINT LOCALIZED ORBITALS 
          MAX      - PRINTS MAXIMUM GRID SIZE (23*23)
          MECI     - PRINT DETAILS OF MECI CALCULATION
          MICROS   - USE SPECIFIC MICROSTATES IN THE C.I.
          MINDO/3  - USE THE MINDO/3 HAMILTONIAN 
          MMOK     - USE MOLECULAR MECHANICS CORRECTION TO CONH BONDS
          MODE=N   - IN EF, FOLLOW HESSIAN MODE NO. N
          MOLDAT   - PRINT DETAILS OF WORKING IN MOLDAT 
          MS=N     - IN MECI, MAGNETIC COMPONENT OF SPIN
          MULLIK   - PRINT THE MULLIKEN POPULATION ANALYSIS
          NLLSQ    - MINIMIZE GRADIENTS USING NLLSQ
          NOANCI   - DO NOT USE ANALYTICAL C.I. DERIVATIVES
          NODIIS   - DO NOT USE DIIS GEOMETRY OPTIMIZER
          NOINTER  - DO NOT PRINT INTERATOMIC DISTANCES 
          NOLOG    - SUPPRESS LOG FILE TRAIL, WHERE POSSIBLE
          NOMM     - DO NOT USE MOLECULAR MECHANICS CORRECTION TO CONH BONDS
          NONR     - DO NOT USE NEWTON-RAPHSON METHOD IN EF
          NOTHIEL  - DO NOT USE THIEL'S FSTMIN TECHNIQUE
          NSURF=N  - NUMBER OF SURFACES IN AN ESP CALCULATION
          NOXYZ    - DO NOT PRINT CARTESIAN COORDINATES 
          NSURF    - NUMBER OF LAYERS USED IN ELECTROSTATIC POTENTIAL
          OLDENS   - READ INITIAL DENSITY MATRIX OFF DISK
          OLDGEO   - PREVIOUS GEOMETRY TO BE USED
          OPEN     - OPEN-SHELL RHF CALCULATION REQUESTED
          PARASOK  - IN AM1 CALCULATIONS SOME MNDO PARAMETERS ARE TO BE USED
          PI       - RESOLVE DENSITY MATRIX INTO SIGMA AND PI BONDS
          PL       - MONITOR CONVERGENCE OF DENSITY MATRIX IN ITER
          PM3      - USE THE MNDO-PM3 HAMILTONIAN 
          POINT=N  - NUMBER OF POINTS IN REACTION PATH
          POINT1=N - NUMBER OF POINTS IN FIRST DIRECTION IN GRID CALCULATION
          POINT2=N - NUMBER OF POINTS IN SECOND DIRECTION IN GRID CALCULATION
          POLAR    - CALCULATE FIRST, SECOND AND THIRD ORDER POLARIZABILITIES
          POTWRT   - IN ESP, WRITE OUT ELECTROSTATIC POTENTIAL TO UNIT 21
          POWSQ    - PRINT DETAILS OF WORKING IN POWSQ
          PRECISE  - CRITERIA TO BE INCREASED BY 100 TIMES
          PULAY    - USE PULAY'S CONVERGER TO OBTAIN A SCF
          QUARTET  - QUARTET STATE REQUIRED
          QUINTET  - QUINTET STATE REQUIRED
          RECALC=N - IN EF, RECALCULATE HESSIAN EVERY N STEPS
          RESTART  - CALCULATION RESTARTED
          ROOT=n   - ROOT n TO BE OPTIMIZED IN A C.I. CALCULATION
          ROT=n    - THE SYMMETRY NUMBER OF THE SYSTEM IS n.
          SADDLE   - OPTIMIZE TRANSITION STATE 
          SCALE    - SCALING FACTOR FOR VAN DER WAALS DISTANCE IN ESP
          SCFCRT=n - DEFAULT SCF CRITERION REPLACED BY THE VALUE SUPPLIED
          SCINCR   - INCREMENT BETWEEN LAYERS IN ESP
          SETUP    - EXTRA KEYWORDS TO BE READ OF SETUP FILE
          SEXTET   - SEXTET STATE REQUIRED
          SHIFT=n  - A DAMPING FACTOR OF n DEFINED TO START SCF
          SIGMA    - MINIMIZE GRADIENTS USING SIGMA
          SINGLET  - SINGLET STATE REQUIRED
          SLOPE    - MULTIPLIER USED TO SCALE MNDO CHARGES
          SPIN     - PRINT FINAL UHF SPIN MATRIX 
          STEP     - STEP SIZE IN PATH
          STEP1=n  - STEP SIZE n FOR FIRST COORDINATE IN GRID CALCULATION
          STEP2=n  - STEP SIZE n FOR SECOND COORDINATE IN GRID CALCULATION
          STO-3G   - DEORTHOGONALIZE ORBITALS IN STO-3G BASIS
          SYMAVG   - AVERAGE SYMMETRY EQUIVALENT ESP CHARGES
          SYMMETRY - IMPOSE SYMMETRY CONDITIONS 
          T=n      - A TIME OF n SECONDS REQUESTED  
          THERMO   - PERFORM A THERMODYNAMICS CALCULATION 
          TIMES    - PRINT TIMES OF VARIOUS STAGES 
          T-PRIO   - TIME TAKES PRIORITY IN DRC
          TRANS    - THE SYSTEM IS A TRANSITION STATE 
                     (USED IN THERMODYNAMICS CALCULATION)
          TRIPLET  - TRIPLET STATE REQUIRED
          TS       - USING EF ROUTINE FOR TS SEARCH
          UHF      - UNRESTRICTED HARTREE-FOCK CALCULATION 
          VECTORS  - PRINT FINAL EIGENVECTORS 
          VELOCITY - SUPPLY THE INITIAL VELOCITY VECTOR IN A DRC CALCULATION
          WILLIAMS - USE WILLIAMS SURFACE
          X-PRIO   - GEOMETRY CHANGES TAKE PRIORITY IN DRC
          XYZ      - DO ALL GEOMETRIC OPERATIONS IN CARTESIAN COORDINATES.

Back to Chapter 1, part E.
See Chapter 5 for links to mopac manuals.